Merge pull request #28 from steinmig/unittests #1

	name: Test NeuralForceField package

	on: [push]

	jobs:
	build:

	runs-on: ubuntu-latest
	strategy:
	matrix:
	# python-version: ["pypy3.10", "3.8", "3.9", "3.10", "3.11", "3.12", "3.13"]
	python-version: ["3.10"]

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	- name: Display Python version
	run: python -c "import sys; print(sys.version)"
	- name: Install basics
	run: python -m pip install --upgrade pip setuptools wheel
	- name: Install package
	run: python -m pip install .
	# - name: Install linters
	# run: python -m pip install flake8 mypy pylint
	# - name: Install documentation requirements
	# run: python -m pip install -r docs/requirements.txt
	# - name: Test with flake8
	# run: flake8 polymethod
	# - name: Test with mypy
	# run: mypy polymethod
	# - name: Test with pylint
	# run: pylint polymethod
	- name: Test with pytest
	run: \|
	pip install pytest pytest-cov
	pytest nff/tests --doctest-modules --junitxml=junit/test-results-${{ matrix.python-version }}.xml --cov=nff --cov-report=xml --cov-report=html
	- name: Upload pytest test results
	uses: actions/upload-artifact@v4
	with:
	name: pytest-results-${{ matrix.python-version }}
	path: junit/test-results-${{ matrix.python-version }}.xml
	if: ${{ always() }}
	# - name: Test documentation
	# run: sphinx-build docs/source docs/build

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